Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 436 | |
|---|---|---|
| Name: | 1-benzyl 2-butyl benzene-1,2-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1.2-Benzenedicarboxylic acid. butyl phenylmethyl ester | |
| Labels: | ||
| CAS: | 85-68-7 | |
| InChi Code: | InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.72 |
experimental value |
| 3.2895 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.57294 |
experimental value |
| -0.1695 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.029174539 |
experimental value |
| -0.3385 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 2.51 |
experimental value |
| 2.2738 |
Tab2.Model_7: Esters D. magna EC50 (Training set) |